MMsINC Database Search


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MMsINC code: MMs01083579

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)NCC(=O)NCCCC

InChI:

InChI=1/C18H25N3O3/c1-2-3-9-19-16(22)11-20-17(23)13-21-12-15(10-18(21)24)14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3,(H,19,22)(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.948 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -2.78115	SlogP: 1.035	Reactive groups: 0

Topological Properties
Globularity: 0.0260334	Sterimol/B1: 3.41872	Sterimol/B2: 3.66515	Sterimol/B3: 3.79901
Sterimol/B4: 5.80686	Sterimol/L: 21.7807

Surface and Volume Properties
Accessible surface: 646.759	Positive charged surface: 454.095	Negative charged surface: 192.663	Volume: 333.5
Hydrophobic surface: 481.578	Hydrophilic surface: 165.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.